element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC24_20_abc_c Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['5.228', '1.7475708', '1.6333206', '0.55290508', '0.66719857', '0.69328608', '0.25143557', '0.52304158', '0.4601064', '0.16667141', '0.43752908'] Parameter values for parameter set 1: ['8.2987', '1.0566474', '0.57393327', '0.23381864', '0.84245789', '0.69381051', '0.20626716', '0.88415581', '0.8175001', '0.16432761', '0.62965909'] Parameter values for parameter set 2: ['5.0819', '1.7973593', '1.6378126', '0.59667279', '0.67012044', '0.63011104', '0.25779259', '0.54450889', '0.4179273', '0.16722448', '0.43746944'] model name: Sim_LAMMPS_Vashishta_VashishtaKaliaRino_1990_SiO__SM_887826436433_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.55290508 0. 0. ] [0. 0.66719857 0.25 ] [0.69328608 0.25143557 0.52304158] [0.4601064 0.16667141 0.43752908]] spacegroup = 20 cell = [[5.228, 0, 0], [0, 9.1363, 0], [0, 0, 8.539]] ========================================= Step Time Energy fmax BFGS: 0 23:12:38 -214.775167 0.5655 BFGS: 1 23:12:38 -214.788549 0.5698 BFGS: 2 23:12:38 -214.827303 0.5751 BFGS: 3 23:12:38 -214.872410 0.5733 BFGS: 4 23:12:38 -214.918509 0.6913 BFGS: 5 23:12:38 -214.966343 0.7529 BFGS: 6 23:12:38 -215.015391 0.7778 BFGS: 7 23:12:38 -215.064925 0.7791 BFGS: 8 23:12:38 -215.114308 0.7659 BFGS: 9 23:12:38 -215.163279 0.7441 BFGS: 10 23:12:38 -215.211702 0.7184 BFGS: 11 23:12:38 -215.259454 0.6919 BFGS: 12 23:12:38 -215.306753 0.6664 BFGS: 13 23:12:38 -215.353675 0.6425 BFGS: 14 23:12:38 -215.400390 0.6211 BFGS: 15 23:12:38 -215.446979 0.6022 BFGS: 16 23:12:38 -215.493525 0.5848 BFGS: 17 23:12:38 -215.540345 0.5692 BFGS: 18 23:12:38 -215.587229 0.5578 BFGS: 19 23:12:38 -215.634214 0.5484 BFGS: 20 23:12:38 -215.681322 0.5399 BFGS: 21 23:12:38 -215.728550 0.5311 BFGS: 22 23:12:38 -215.775629 0.5217 BFGS: 23 23:12:38 -215.822454 0.5112 BFGS: 24 23:12:38 -215.868842 0.4989 BFGS: 25 23:12:38 -215.914772 0.4838 BFGS: 26 23:12:38 -215.960106 0.4933 BFGS: 27 23:12:38 -216.004638 0.5050 BFGS: 28 23:12:38 -216.048362 0.5153 BFGS: 29 23:12:38 -216.091181 0.5221 BFGS: 30 23:12:38 -216.132927 0.5269 BFGS: 31 23:12:38 -216.173353 0.5302 BFGS: 32 23:12:38 -216.212372 0.5316 BFGS: 33 23:12:38 -216.249854 0.5306 BFGS: 34 23:12:38 -216.285650 0.5268 BFGS: 35 23:12:38 -216.319864 0.5172 BFGS: 36 23:12:38 -216.352139 0.5036 BFGS: 37 23:12:38 -216.382273 0.4852 BFGS: 38 23:12:38 -216.410604 0.4584 BFGS: 39 23:12:38 -216.437484 0.4390 BFGS: 40 23:12:38 -216.456293 0.4159 BFGS: 41 23:12:38 -216.480142 0.3734 BFGS: 42 23:12:38 -216.501554 0.3229 BFGS: 43 23:12:38 -216.519611 0.2894 BFGS: 44 23:12:38 -216.535949 0.3075 BFGS: 45 23:12:38 -216.550377 0.3245 BFGS: 46 23:12:38 -216.562392 0.3416 BFGS: 47 23:12:38 -216.571930 0.3601 BFGS: 48 23:12:38 -216.579658 0.3786 BFGS: 49 23:12:38 -216.587485 0.3881 BFGS: 50 23:12:38 -216.599795 0.3879 BFGS: 51 23:12:38 -216.611744 0.3753 BFGS: 52 23:12:38 -216.623727 0.3530 BFGS: 53 23:12:38 -216.635613 0.3234 BFGS: 54 23:12:38 -216.647230 0.2905 BFGS: 55 23:12:38 -216.658261 0.2745 BFGS: 56 23:12:38 -216.668487 0.2625 BFGS: 57 23:12:38 -216.677687 0.2421 BFGS: 58 23:12:38 -216.686025 0.2105 BFGS: 59 23:12:38 -216.693083 0.1694 BFGS: 60 23:12:38 -216.698601 0.1217 BFGS: 61 23:12:38 -216.702587 0.0822 BFGS: 62 23:12:38 -216.705246 0.0992 BFGS: 63 23:12:38 -216.709299 0.1365 BFGS: 64 23:12:38 -216.720316 0.2492 BFGS: 65 23:12:38 -216.734901 0.3546 BFGS: 66 23:12:38 -216.752496 0.4462 BFGS: 67 23:12:38 -216.773288 0.5830 BFGS: 68 23:12:38 -216.793703 0.7059 BFGS: 69 23:12:38 -216.815770 0.8038 BFGS: 70 23:12:38 -216.846106 0.8483 BFGS: 71 23:12:38 -216.872322 0.8246 BFGS: 72 23:12:38 -216.902888 0.7474 BFGS: 73 23:12:38 -216.937143 0.6277 BFGS: 74 23:12:38 -216.972956 0.4658 BFGS: 75 23:12:38 -217.004047 0.3718 BFGS: 76 23:12:38 -217.025694 0.3752 BFGS: 77 23:12:38 -217.038402 0.3697 BFGS: 78 23:12:38 -217.048554 0.3721 BFGS: 79 23:12:38 -217.068799 0.3580 BFGS: 80 23:12:38 -217.087614 0.3998 BFGS: 81 23:12:38 -217.108499 0.4164 BFGS: 82 23:12:38 -217.128800 0.4064 BFGS: 83 23:12:38 -217.148102 0.3905 BFGS: 84 23:12:38 -217.166401 0.3675 BFGS: 85 23:12:38 -217.183912 0.3434 BFGS: 86 23:12:38 -217.201804 0.3093 BFGS: 87 23:12:38 -217.219235 0.2721 BFGS: 88 23:12:38 -217.235686 0.2303 BFGS: 89 23:12:38 -217.250966 0.1902 BFGS: 90 23:12:38 -217.264722 0.1701 BFGS: 91 23:12:38 -217.276757 0.1434 BFGS: 92 23:12:39 -217.286966 0.1360 BFGS: 93 23:12:39 -217.295418 0.1312 BFGS: 94 23:12:39 -217.301916 0.1266 BFGS: 95 23:12:39 -217.306599 0.1120 BFGS: 96 23:12:39 -217.309537 0.1013 BFGS: 97 23:12:39 -217.311234 0.0716 BFGS: 98 23:12:39 -217.312707 0.0591 BFGS: 99 23:12:39 -217.314611 0.0266 BFGS: 100 23:12:39 -217.314936 0.0222 BFGS: 101 23:12:39 -217.315043 0.0132 BFGS: 102 23:12:39 -217.315106 0.0060 BFGS: 103 23:12:39 -217.315128 0.0024 BFGS: 104 23:12:39 -217.315132 0.0014 BFGS: 105 23:12:39 -217.315132 0.0007 BFGS: 106 23:12:39 -217.315133 0.0002 BFGS: 107 23:12:39 -217.315133 0.0001 BFGS: 108 23:12:39 -217.315133 0.0000 BFGS: 109 23:12:39 -217.315133 0.0000 BFGS: 110 23:12:39 -217.315133 0.0000 BFGS: 111 23:12:39 -217.315133 0.0000 BFGS: 112 23:12:39 -217.315133 0.0000 BFGS: 113 23:12:39 -217.315133 0.0000 BFGS: 114 23:12:39 -217.315133 0.0000 BFGS: 115 23:12:39 -217.315133 0.0000 BFGS: 116 23:12:39 -217.315133 0.0000 BFGS: 117 23:12:39 -217.315133 0.0000 Minimization converged after 117 steps. Maximum force component: 5.887460321346572e-09 eV/Angstrom Maximum stress component: 1.0003708613418725e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.03728742e-01 6.45572335e-35 0.00000000e+00] [4.96271258e-01 0.00000000e+00 5.00000000e-01] [3.72874238e-03 5.00000000e-01 0.00000000e+00] [9.96271258e-01 5.00000000e-01 5.00000000e-01] [1.00000000e+00 6.93376344e-01 2.50000000e-01] [1.00000000e+00 3.06623656e-01 7.50000000e-01] [5.00000000e-01 1.93376344e-01 2.50000000e-01] [5.00000000e-01 8.06623656e-01 7.50000000e-01] [5.86768959e-01 2.97942656e-01 5.40441829e-01] [4.13231041e-01 7.02057344e-01 4.04418292e-02] [4.13231041e-01 2.97942656e-01 9.59558171e-01] [5.86768959e-01 7.02057344e-01 4.59558171e-01] [8.67689588e-02 7.97942656e-01 5.40441829e-01] [9.13231041e-01 2.02057344e-01 4.04418292e-02] [9.13231041e-01 7.97942656e-01 9.59558171e-01] [8.67689588e-02 2.02057344e-01 4.59558171e-01] [4.13442138e-01 1.71357475e-01 4.36380479e-01] [5.86557862e-01 8.28642525e-01 9.36380479e-01] [5.86557862e-01 1.71357475e-01 6.36195213e-02] [4.13442138e-01 8.28642525e-01 5.63619521e-01] [9.13442138e-01 6.71357475e-01 4.36380479e-01] [8.65578617e-02 3.28642525e-01 9.36380479e-01] [8.65578617e-02 6.71357475e-01 6.36195213e-02] [9.13442138e-01 3.28642525e-01 5.63619521e-01]] cellpar = Cell([4.796424716479199, 8.534862033327228, 8.250955639743228]) forces = [[ 2.28752520e-09 0.00000000e+00 0.00000000e+00] [-2.28752520e-09 0.00000000e+00 0.00000000e+00] [ 2.28752520e-09 0.00000000e+00 0.00000000e+00] [-2.28752520e-09 0.00000000e+00 0.00000000e+00] [-4.72963993e-31 9.69656154e-10 -3.25442817e-30] [ 9.45927986e-31 -9.69656154e-10 -3.25442817e-30] [-9.45927986e-31 9.69656154e-10 -3.25442817e-30] [ 4.72963993e-31 -9.69656154e-10 -3.25442817e-30] [-1.32068871e-09 -1.35558257e-09 -5.88746032e-09] [ 1.32068871e-09 1.35558257e-09 -5.88746032e-09] [ 1.32068871e-09 -1.35558257e-09 5.88746032e-09] [-1.32068871e-09 1.35558257e-09 5.88746032e-09] [-1.32068871e-09 -1.35558257e-09 -5.88746032e-09] [ 1.32068871e-09 1.35558257e-09 -5.88746032e-09] [ 1.32068871e-09 -1.35558257e-09 5.88746032e-09] [-1.32068871e-09 1.35558257e-09 5.88746032e-09] [ 4.10673199e-10 4.15474971e-09 3.30227862e-09] [-4.10673199e-10 -4.15474971e-09 3.30227862e-09] [-4.10673199e-10 4.15474971e-09 -3.30227862e-09] [ 4.10673199e-10 -4.15474971e-09 -3.30227862e-09] [ 4.10673199e-10 4.15474971e-09 3.30227862e-09] [-4.10673199e-10 -4.15474971e-09 3.30227862e-09] [-4.10673199e-10 4.15474971e-09 -3.30227862e-09] [ 4.10673199e-10 -4.15474971e-09 -3.30227862e-09]] stress = [7.97128514e-11 1.50700928e-11 1.00037086e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.054797190178407 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.23381864 0. 0. ] [0. 0.84245789 0.25 ] [0.69381051 0.20626716 0.88415581] [0.8175001 0.16432761 0.62965909]] spacegroup = 20 cell = [[8.2987, 0, 0], [0, 8.7688, 0], [0, 0, 4.7629]] ========================================= Step Time Energy fmax BFGS: 0 23:12:40 -217.318749 1.3083 BFGS: 1 23:12:40 -217.538291 0.8453 BFGS: 2 23:12:40 -217.681599 0.5442 BFGS: 3 23:12:40 -217.705799 0.4763 BFGS: 4 23:12:40 -217.733493 0.4130 BFGS: 5 23:12:40 -217.764275 0.3936 BFGS: 6 23:12:40 -217.809535 0.5484 BFGS: 7 23:12:40 -217.857273 0.6213 BFGS: 8 23:12:40 -217.906203 0.6439 BFGS: 9 23:12:40 -217.954825 0.6335 BFGS: 10 23:12:40 -218.001971 0.6019 BFGS: 11 23:12:40 -218.046711 0.5572 BFGS: 12 23:12:40 -218.088599 0.5053 BFGS: 13 23:12:40 -218.126850 0.4494 BFGS: 14 23:12:40 -218.161491 0.3930 BFGS: 15 23:12:40 -218.192977 0.3388 BFGS: 16 23:12:40 -218.221600 0.3603 BFGS: 17 23:12:40 -218.248078 0.4038 BFGS: 18 23:12:40 -218.272908 0.4429 BFGS: 19 23:12:40 -218.296731 0.4782 BFGS: 20 23:12:40 -218.320243 0.5087 BFGS: 21 23:12:40 -218.343650 0.5352 BFGS: 22 23:12:40 -218.367355 0.5553 BFGS: 23 23:12:40 -218.391666 0.5690 BFGS: 24 23:12:40 -218.416533 0.5790 BFGS: 25 23:12:40 -218.442055 0.5855 BFGS: 26 23:12:40 -218.468094 0.5901 BFGS: 27 23:12:40 -218.494813 0.5914 BFGS: 28 23:12:40 -218.522214 0.5896 BFGS: 29 23:12:40 -218.550311 0.5843 BFGS: 30 23:12:40 -218.578404 0.5768 BFGS: 31 23:12:40 -218.606808 0.5666 BFGS: 32 23:12:40 -218.635514 0.5530 BFGS: 33 23:12:40 -218.664107 0.5358 BFGS: 34 23:12:40 -218.692218 0.5328 BFGS: 35 23:12:40 -218.719325 0.5265 BFGS: 36 23:12:40 -218.745403 0.5175 BFGS: 37 23:12:40 -218.769996 0.5036 BFGS: 38 23:12:40 -218.793126 0.4845 BFGS: 39 23:12:40 -218.814679 0.4577 BFGS: 40 23:12:40 -218.834934 0.4247 BFGS: 41 23:12:40 -218.853379 0.3843 BFGS: 42 23:12:40 -218.869636 0.3353 BFGS: 43 23:12:40 -218.883467 0.2763 BFGS: 44 23:12:40 -218.895462 0.2039 BFGS: 45 23:12:40 -218.908122 0.1948 BFGS: 46 23:12:40 -218.924085 0.2256 BFGS: 47 23:12:40 -218.945530 0.2796 BFGS: 48 23:12:40 -218.971566 0.3151 BFGS: 49 23:12:40 -218.999893 0.3287 BFGS: 50 23:12:40 -219.025204 0.3251 BFGS: 51 23:12:40 -219.044713 0.3140 BFGS: 52 23:12:40 -219.061036 0.2999 BFGS: 53 23:12:40 -219.075383 0.2838 BFGS: 54 23:12:40 -219.088382 0.2652 BFGS: 55 23:12:40 -219.100468 0.2437 BFGS: 56 23:12:40 -219.111503 0.2204 BFGS: 57 23:12:40 -219.121444 0.1950 BFGS: 58 23:12:40 -219.130482 0.1663 BFGS: 59 23:12:40 -219.138050 0.1387 BFGS: 60 23:12:40 -219.144235 0.1116 BFGS: 61 23:12:40 -219.149131 0.0843 BFGS: 62 23:12:40 -219.152778 0.0855 BFGS: 63 23:12:40 -219.155207 0.0900 BFGS: 64 23:12:40 -219.156511 0.0952 BFGS: 65 23:12:40 -219.157029 0.0944 BFGS: 66 23:12:40 -219.158215 0.0867 BFGS: 67 23:12:40 -219.160066 0.0836 BFGS: 68 23:12:40 -219.162469 0.0799 BFGS: 69 23:12:40 -219.164717 0.0786 BFGS: 70 23:12:40 -219.166759 0.0785 BFGS: 71 23:12:40 -219.168888 0.0788 BFGS: 72 23:12:40 -219.171202 0.0750 BFGS: 73 23:12:40 -219.173480 0.0622 BFGS: 74 23:12:40 -219.175424 0.0448 BFGS: 75 23:12:40 -219.176568 0.0270 BFGS: 76 23:12:40 -219.176945 0.0154 BFGS: 77 23:12:40 -219.177036 0.0075 BFGS: 78 23:12:40 -219.177061 0.0036 BFGS: 79 23:12:40 -219.177069 0.0019 BFGS: 80 23:12:40 -219.177071 0.0011 BFGS: 81 23:12:40 -219.177072 0.0008 BFGS: 82 23:12:40 -219.177072 0.0003 BFGS: 83 23:12:40 -219.177072 0.0001 BFGS: 84 23:12:40 -219.177072 0.0000 BFGS: 85 23:12:40 -219.177072 0.0000 BFGS: 86 23:12:40 -219.177072 0.0000 BFGS: 87 23:12:40 -219.177072 0.0000 BFGS: 88 23:12:40 -219.177072 0.0000 BFGS: 89 23:12:40 -219.177072 0.0000 BFGS: 90 23:12:41 -219.177072 0.0000 BFGS: 91 23:12:41 -219.177072 0.0000 Minimization converged after 91 steps. Maximum force component: 6.941251498929214e-09 eV/Angstrom Maximum stress component: 3.788682007658316e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.96240302e-01 5.38372682e-35 0.00000000e+00] [7.03759698e-01 0.00000000e+00 5.00000000e-01] [7.96240302e-01 5.00000000e-01 0.00000000e+00] [2.03759698e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 8.99375314e-01 2.50000000e-01] [5.67164545e-37 1.00624686e-01 7.50000000e-01] [5.00000000e-01 3.99375314e-01 2.50000000e-01] [5.00000000e-01 6.00624686e-01 7.50000000e-01] [6.86632833e-01 2.10988499e-01 9.18861184e-01] [3.13367167e-01 7.89011501e-01 4.18861184e-01] [3.13367167e-01 2.10988499e-01 5.81138816e-01] [6.86632833e-01 7.89011501e-01 8.11388157e-02] [1.86632833e-01 7.10988499e-01 9.18861184e-01] [8.13367167e-01 2.89011501e-01 4.18861184e-01] [8.13367167e-01 7.10988499e-01 5.81138816e-01] [1.86632833e-01 2.89011501e-01 8.11388157e-02] [7.96247718e-01 1.50968225e-01 6.48295595e-01] [2.03752282e-01 8.49031775e-01 1.48295595e-01] [2.03752282e-01 1.50968225e-01 8.51704405e-01] [7.96247718e-01 8.49031775e-01 3.51704405e-01] [2.96247718e-01 6.50968225e-01 6.48295595e-01] [7.03752282e-01 3.49031775e-01 1.48295595e-01] [7.03752282e-01 6.50968225e-01 8.51704405e-01] [2.96247718e-01 3.49031775e-01 3.51704405e-01]] cellpar = Cell([7.221580757590861, 8.431524082245328, 4.78785273180167]) forces = [[-1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 1.70415170e-09 0.00000000e+00 0.00000000e+00] [-1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 1.70415170e-09 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 -6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 6.94125150e-09 0.00000000e+00] [ 0.00000000e+00 -6.94125150e-09 0.00000000e+00] [-4.31731456e-09 2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 -2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 2.93059255e-09 8.96618378e-11] [-4.31731456e-09 -2.93059255e-09 8.96618378e-11] [-4.31731456e-09 2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 -2.93059255e-09 -8.96618378e-11] [ 4.31731456e-09 2.93059255e-09 8.96618378e-11] [-4.31731456e-09 -2.93059255e-09 8.96618378e-11] [-2.16911530e-09 -8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 -8.06876512e-10 1.21391730e-09] [-2.16911530e-09 8.06876512e-10 1.21391730e-09] [-2.16911530e-09 -8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 8.06876512e-10 -1.21391730e-09] [ 2.16911530e-09 -8.06876512e-10 1.21391730e-09] [-2.16911530e-09 8.06876512e-10 1.21391730e-09]] stress = [-3.78868201e-10 3.47130689e-11 1.25273388e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.13237799038969 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.59667279 0. 0. ] [0. 0.67012044 0.25 ] [0.63011104 0.25779259 0.54450889] [0.4179273 0.16722448 0.43746944]] spacegroup = 20 cell = [[5.0819, 0, 0], [0, 9.134, 0], [0, 0, 8.3232]] ========================================= Step Time Energy fmax BFGS: 0 23:12:42 -215.907707 0.6419 BFGS: 1 23:12:42 -215.940761 0.6163 BFGS: 2 23:12:42 -215.973103 0.5657 BFGS: 3 23:12:42 -215.999195 0.4872 BFGS: 4 23:12:42 -216.036601 0.3835 BFGS: 5 23:12:42 -216.070930 0.4532 BFGS: 6 23:12:42 -216.106155 0.4859 BFGS: 7 23:12:42 -216.143081 0.5003 BFGS: 8 23:12:42 -216.181597 0.5037 BFGS: 9 23:12:42 -216.221206 0.4998 BFGS: 10 23:12:42 -216.261311 0.4896 BFGS: 11 23:12:42 -216.301544 0.4744 BFGS: 12 23:12:42 -216.341418 0.4558 BFGS: 13 23:12:42 -216.380458 0.4348 BFGS: 14 23:12:42 -216.418291 0.4121 BFGS: 15 23:12:42 -216.454896 0.3873 BFGS: 16 23:12:42 -216.489990 0.3615 BFGS: 17 23:12:42 -216.523348 0.3358 BFGS: 18 23:12:42 -216.554808 0.3456 BFGS: 19 23:12:42 -216.584419 0.3540 BFGS: 20 23:12:42 -216.612134 0.3583 BFGS: 21 23:12:42 -216.637880 0.3599 BFGS: 22 23:12:42 -216.661610 0.3599 BFGS: 23 23:12:42 -216.683644 0.3549 BFGS: 24 23:12:42 -216.704678 0.3406 BFGS: 25 23:12:42 -216.725355 0.3135 BFGS: 26 23:12:42 -216.746386 0.2631 BFGS: 27 23:12:42 -216.770793 0.2238 BFGS: 28 23:12:42 -216.792071 0.2399 BFGS: 29 23:12:42 -216.806665 0.2760 BFGS: 30 23:12:42 -216.817790 0.3042 BFGS: 31 23:12:42 -216.827668 0.3243 BFGS: 32 23:12:42 -216.839420 0.3348 BFGS: 33 23:12:42 -216.857209 0.3352 BFGS: 34 23:12:42 -216.883290 0.3270 BFGS: 35 23:12:42 -216.912176 0.3114 BFGS: 36 23:12:42 -216.939897 0.3236 BFGS: 37 23:12:42 -216.967278 0.3338 BFGS: 38 23:12:42 -216.994570 0.3339 BFGS: 39 23:12:42 -217.021548 0.3242 BFGS: 40 23:12:42 -217.047860 0.3056 BFGS: 41 23:12:42 -217.073066 0.3076 BFGS: 42 23:12:42 -217.096631 0.3073 BFGS: 43 23:12:42 -217.118068 0.3074 BFGS: 44 23:12:42 -217.136390 0.3090 BFGS: 45 23:12:42 -217.151272 0.3085 BFGS: 46 23:12:42 -217.162074 0.3101 BFGS: 47 23:12:42 -217.168814 0.3054 BFGS: 48 23:12:42 -217.177374 0.3052 BFGS: 49 23:12:42 -217.192435 0.2798 BFGS: 50 23:12:42 -217.208345 0.2858 BFGS: 51 23:12:42 -217.224601 0.2521 BFGS: 52 23:12:42 -217.238610 0.2520 BFGS: 53 23:12:42 -217.251376 0.2216 BFGS: 54 23:12:42 -217.262397 0.2027 BFGS: 55 23:12:42 -217.271740 0.1759 BFGS: 56 23:12:42 -217.279179 0.1702 BFGS: 57 23:12:42 -217.285001 0.1523 BFGS: 58 23:12:42 -217.289589 0.1306 BFGS: 59 23:12:42 -217.293093 0.1457 BFGS: 60 23:12:42 -217.296406 0.1403 BFGS: 61 23:12:42 -217.298838 0.1184 BFGS: 62 23:12:42 -217.300040 0.0876 BFGS: 63 23:12:42 -217.300899 0.0700 BFGS: 64 23:12:42 -217.302025 0.0677 BFGS: 65 23:12:42 -217.304195 0.0813 BFGS: 66 23:12:42 -217.307743 0.0902 BFGS: 67 23:12:42 -217.311846 0.0759 BFGS: 68 23:12:42 -217.314205 0.0445 BFGS: 69 23:12:42 -217.314947 0.0223 BFGS: 70 23:12:42 -217.315072 0.0130 BFGS: 71 23:12:42 -217.315117 0.0048 BFGS: 72 23:12:42 -217.315131 0.0014 BFGS: 73 23:12:42 -217.315132 0.0004 BFGS: 74 23:12:42 -217.315133 0.0002 BFGS: 75 23:12:42 -217.315133 0.0001 BFGS: 76 23:12:42 -217.315133 0.0000 BFGS: 77 23:12:42 -217.315133 0.0000 BFGS: 78 23:12:42 -217.315133 0.0000 BFGS: 79 23:12:42 -217.315133 0.0000 BFGS: 80 23:12:42 -217.315133 0.0000 BFGS: 81 23:12:42 -217.315133 0.0000 Minimization converged after 81 steps. Maximum force component: 4.688445300396471e-09 eV/Angstrom Maximum stress component: 2.676477687944632e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[5.03728743e-01 0.00000000e+00 0.00000000e+00] [4.96271257e-01 0.00000000e+00 5.00000000e-01] [3.72874269e-03 5.00000000e-01 0.00000000e+00] [9.96271257e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 6.93376344e-01 2.50000000e-01] [4.53740801e-36 3.06623656e-01 7.50000000e-01] [5.00000000e-01 1.93376344e-01 2.50000000e-01] [5.00000000e-01 8.06623656e-01 7.50000000e-01] [5.86768959e-01 2.97942655e-01 5.40441829e-01] [4.13231041e-01 7.02057345e-01 4.04418292e-02] [4.13231041e-01 2.97942655e-01 9.59558171e-01] [5.86768959e-01 7.02057345e-01 4.59558171e-01] [8.67689586e-02 7.97942655e-01 5.40441829e-01] [9.13231041e-01 2.02057345e-01 4.04418292e-02] [9.13231041e-01 7.97942655e-01 9.59558171e-01] [8.67689586e-02 2.02057345e-01 4.59558171e-01] [4.13442138e-01 1.71357475e-01 4.36380479e-01] [5.86557862e-01 8.28642525e-01 9.36380479e-01] [5.86557862e-01 1.71357475e-01 6.36195213e-02] [4.13442138e-01 8.28642525e-01 5.63619521e-01] [9.13442138e-01 6.71357475e-01 4.36380479e-01] [8.65578619e-02 3.28642525e-01 9.36380479e-01] [8.65578619e-02 6.71357475e-01 6.36195213e-02] [9.13442138e-01 3.28642525e-01 5.63619521e-01]] cellpar = Cell([4.796424716948274, 8.534862034891061, 8.250955637990133]) forces = [[ 8.11955208e-10 0.00000000e+00 0.00000000e+00] [-8.11955208e-10 0.00000000e+00 0.00000000e+00] [ 8.11955208e-10 0.00000000e+00 -4.06803521e-31] [-8.11955208e-10 0.00000000e+00 0.00000000e+00] [ 2.83778396e-30 1.17988418e-09 -9.76328450e-30] [-1.89185597e-30 -1.17988418e-09 -1.30177127e-29] [-2.60130196e-30 1.17988418e-09 9.76328450e-30] [ 1.89185597e-30 -1.17988418e-09 -6.50885633e-30] [ 3.04791713e-09 -5.15190712e-10 -6.97452545e-10] [-3.04791713e-09 5.15190712e-10 -6.97452545e-10] [-3.04791713e-09 -5.15190712e-10 6.97452545e-10] [ 3.04791713e-09 5.15190712e-10 6.97452545e-10] [ 3.04791713e-09 -5.15190712e-10 -6.97452545e-10] [-3.04791713e-09 5.15190712e-10 -6.97452545e-10] [-3.04791713e-09 -5.15190712e-10 6.97452545e-10] [ 3.04791713e-09 5.15190712e-10 6.97452545e-10] [-6.41627463e-10 2.30482113e-09 -4.68844530e-09] [ 6.41627463e-10 -2.30482113e-09 -4.68844530e-09] [ 6.41627463e-10 2.30482113e-09 4.68844530e-09] [-6.41627463e-10 -2.30482113e-09 4.68844530e-09] [-6.41627463e-10 2.30482113e-09 -4.68844530e-09] [ 6.41627463e-10 -2.30482113e-09 -4.68844530e-09] [ 6.41627463e-10 2.30482113e-09 4.68844530e-09] [-6.41627463e-10 -2.30482113e-09 4.68844530e-09]] stress = [2.67647769e-10 3.16809750e-11 1.79337106e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -9.054797190178425 =============================================== Parameter sets [0, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1